(12,12-dimethyl-6-propan-2-yl-5-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7-tetraenyl) acetate

C22H30O2 — CID 10592261

IUPAC(12,12-dimethyl-6-propan-2-yl-5-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7-tetraenyl) acetate
SMILESCC(=O)Oc1cc2c(cc1C(C)C)CCC1C(=CCCC1(C)C)C2
InChIInChI=1S/C22H30O2/c1-14(2)19-12-16-8-9-20-17(7-6-10-22(20,4)5)11-18(16)13-21(19)24-15(3)23/h7,12-14,20H,6,8-11H2,1-5H3
InChIKeyKLJIORPJAICLQA-UHFFFAOYSA-N
MW326.48 g/mol
LogP5.59
Rot. Bonds2

About (12,12-dimethyl-6-propan-2-yl-5-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7-tetraenyl) acetate

(12,12-dimethyl-6-propan-2-yl-5-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7-tetraenyl) acetate (PubChem CID 10592261) has the molecular formula C22H30O2 and a molecular weight of 326.48 g/mol. Its IUPAC name is (12,12-dimethyl-6-propan-2-yl-5-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7-tetraenyl) acetate.

Molecular Properties

Compound Name(12,12-dimethyl-6-propan-2-yl-5-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7-tetraenyl) acetate
PubChem CID10592261
Molecular FormulaC22H30O2
Molecular Weight326.48 g/mol
Exact Mass326.22
IUPAC Name(12,12-dimethyl-6-propan-2-yl-5-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7-tetraenyl) acetate
SMILESCC(=O)Oc1cc2c(cc1C(C)C)CCC1C(=CCCC1(C)C)C2
InChIInChI=1S/C22H30O2/c1-14(2)19-12-16-8-9-20-17(7-6-10-22(20,4)5)11-18(16)13-21(19)24-15(3)23/h7,12-14,20H,6,8-11H2,1-5H3
InChIKeyKLJIORPJAICLQA-UHFFFAOYSA-N
XLogP5.59
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500326.48
LogP ≤ 55.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (12,12-dimethyl-6-propan-2-yl-5-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7-tetraenyl) acetate?
The IUPAC name of (12,12-dimethyl-6-propan-2-yl-5-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7-tetraenyl) acetate (CID 10592261) is (12,12-dimethyl-6-propan-2-yl-5-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7-tetraenyl) acetate.
What is the SMILES notation for (12,12-dimethyl-6-propan-2-yl-5-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7-tetraenyl) acetate?
The canonical SMILES for (12,12-dimethyl-6-propan-2-yl-5-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7-tetraenyl) acetate is CC(=O)Oc1cc2c(cc1C(C)C)CCC1C(=CCCC1(C)C)C2.
What is the InChIKey of (12,12-dimethyl-6-propan-2-yl-5-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7-tetraenyl) acetate?
The InChIKey is KLJIORPJAICLQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30O2/c1-14(2)19-12-16-8-9-20-17(7-6-10-22(20,4)5)11-18(16)13-21(19)24-15(3)23/h7,12-14,20H,6,8-11H2,1-5H3.
What are the key properties of (12,12-dimethyl-6-propan-2-yl-5-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7-tetraenyl) acetate?
(12,12-dimethyl-6-propan-2-yl-5-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7-tetraenyl) acetate has a molecular weight of 326.48 g/mol, XLogP of 5.59, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (12,12-dimethyl-6-propan-2-yl-5-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7-tetraenyl) acetate is sourced from PubChem (CID 10592261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).